4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline

C12H18BNO2 — CID 102388521

IUPAC4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline
SMILESCC1CC(C)(C)OB(c2ccc(N)cc2)O1
InChIInChI=1S/C12H18BNO2/c1-9-8-12(2,3)16-13(15-9)10-4-6-11(14)7-5-10/h4-7,9H,8,14H2,1-3H3
InChIKeyUFSZYYGRLFAPCR-UHFFFAOYSA-N
MW219.09 g/mol
LogP1.57
Rot. Bonds1

About 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline

4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline (PubChem CID 102388521) has the molecular formula C12H18BNO2 and a molecular weight of 219.09 g/mol. Its IUPAC name is 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline.

Molecular Properties

Compound Name4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline
PubChem CID102388521
Molecular FormulaC12H18BNO2
Molecular Weight219.09 g/mol
Exact Mass219.14
IUPAC Name4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline
SMILESCC1CC(C)(C)OB(c2ccc(N)cc2)O1
InChIInChI=1S/C12H18BNO2/c1-9-8-12(2,3)16-13(15-9)10-4-6-11(14)7-5-10/h4-7,9H,8,14H2,1-3H3
InChIKeyUFSZYYGRLFAPCR-UHFFFAOYSA-N
XLogP1.57
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.09
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(6S)-2-(4-bromophenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99770919
2-(4-ethylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane;propane
CID 142287000
methyl 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)benzoate
CID 102388518
(6R)-4,4,6-trimethyl-2-naphthalen-2-yl-1,3,2-dioxaborinane
CID 99770914
2,6-dichloro-4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)phenol
CID 53433612
(6S)-2-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99866428
(6S)-2-(4-chlorothiophen-3-yl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99866417
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
2,4,4,6-tetramethyl-1,3,2-dioxaborinane
CID 537474
2-(3-chloro-2-fluoro-5-methylphenyl)-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 102592405
4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]aniline
CID 72575172
(6S)-2-methoxy-4,4,6-trimethyl-1,3,2-dioxaborinane
CID 99779837

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline?
The IUPAC name of 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline (CID 102388521) is 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline.
What is the SMILES notation for 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline?
The canonical SMILES for 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline is CC1CC(C)(C)OB(c2ccc(N)cc2)O1.
What is the InChIKey of 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline?
The InChIKey is UFSZYYGRLFAPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO2/c1-9-8-12(2,3)16-13(15-9)10-4-6-11(14)7-5-10/h4-7,9H,8,14H2,1-3H3.
What are the key properties of 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline?
4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline has a molecular weight of 219.09 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl)aniline is sourced from PubChem (CID 102388521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).